[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

C17H15ClN4O3 — CID 1084415

IUPAC[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC
InChIInChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
InChIKeyHGMMYFQNXSPVTA-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.89
Rot. Bonds4

About [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 1084415) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID1084415
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC
InChIInChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
InChIKeyHGMMYFQNXSPVTA-UHFFFAOYSA-N
XLogP2.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Chlorobenzyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 883674
(5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimethoxy-phenyl)-methanone
CID 654458
5-(3-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 655985
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
5-(2-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 892627
1-(3,4-dimethoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 975107
3-(4-chlorophenyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 975143
N-[7-(4-Chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]-3,4-dimethoxybenzamide
CID 3601528
3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 20898942
3-(2-chlorophenyl)-1-(3-methoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 46269815
3-(4-methoxyphenyl)-1-(4-methylbenzoyl)-1H-1,2,4-triazol-5-ylamine
CID 753282

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 1084415) is [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2N)cc1OC.
What is the InChIKey of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is HGMMYFQNXSPVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21).
What are the key properties of [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 358.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 1084415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).